Structure of PDB 4yl1 Chain A Binding Site BS01

Receptor Information
>4yl1 Chain A (length=148) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHG
GPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFL
VFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
Ligand information
Ligand ID4U8
InChIInChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31)
InChIKeyGUMCVDVWBMLUSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc4)C(C)(C)C)C(O)=O
ACDLabs 12.01O(c4ccc(n1c(C(O)=O)cc3c1ccc(c2ccc(cc2)C(C)(C)C)c3)cc4)C(C)C
OpenEye OEToolkits 1.9.2CC(C)Oc1ccc(cc1)n2c3ccc(cc3cc2C(=O)O)c4ccc(cc4)C(C)(C)C
FormulaC28 H29 N O3
Name5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid
ChEMBLCHEMBL1076694
DrugBank
ZINCZINC000049525574
PDB chain4yl1 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yl1 Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		P124 S127 V128 T131 L135
Binding residue
(residue number reindexed from 1)		P120 S123 V124 T127 L131
Annotation score1
Binding affinityMOAD: ic50=2.58uM
PDBbind-CN: -logKd/Ki=6.67,IC50=0.216uM
BindingDB: IC50=216nM
Enzymatic activity
Enzyme Commision number 1.11.1.-
2.5.1.18: glutathione transferase.
5.3.99.3: prostaglandin-E synthase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0004667 prostaglandin-D synthase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0016853 isomerase activity
GO:0043295 glutathione binding
GO:0050220 prostaglandin-E synthase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006693 prostaglandin metabolic process
GO:0007165 signal transduction
GO:0008283 cell population proliferation
GO:0008285 negative regulation of cell population proliferation
GO:0019233 sensory perception of pain
GO:0031620 regulation of fever generation
GO:0032308 positive regulation of prostaglandin secretion
GO:0050727 regulation of inflammatory response
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005641 nuclear envelope lumen
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yl1, PDBe:4yl1, PDBj:4yl1
PDBsum4yl1
PubMed25961169
UniProtO14684|PTGES_HUMAN Prostaglandin E synthase (Gene Name=PTGES)

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